2c5ce83d59
must set Output::next_dump_any to current step with rerun
2022-05-20 09:27:16 -04:00
7eb926c853
clarify the description of pair style none
...
explain that pair style none is effectively deleting any existing
pair style and that communication and neighbor list cutoff are affected.
update those explanations for changes to LAMMPS that allow adjusting
those not just with the neighbor list skin.
Also add that pair_coeff must not be used.
2022-05-20 07:14:05 -04:00
08b1034d54
enable and apply clang-format
2022-05-20 07:12:25 -04:00
a16974ca48
enable and apply clang-format
2022-05-20 06:51:36 -04:00
21c2f8a74b
fix miscalculated example
2022-05-20 01:06:21 -04:00
814daf7f4f
fix cut-n-paste error
2022-05-20 01:06:09 -04:00
bfb126ec7c
make neighbor list searches optionally check for the request ID
2022-05-19 23:37:55 -04:00
07e93a643a
spelling
2022-05-19 23:36:54 -04:00
13fc4f3588
must install wheel package before all other packages
2022-05-19 23:07:12 -04:00
36d091baeb
fix underline
2022-05-19 23:06:54 -04:00
4801fa00f8
update MathJax to latest bugfix release
2022-05-19 22:53:48 -04:00
75df9d4f2c
Merge pull request #3271 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2022-05-19 13:27:28 -04:00
7b0c7c04ed
address sphinx issues and make command list consistently list all min styles
2022-05-19 12:21:06 -04:00
2138aea01f
Merge branch 'two-command-tables' into collected-small-changes
2022-05-19 12:16:37 -04:00
7e75b7bff5
whitespace
2022-05-19 12:16:31 -04:00
5990241fbe
refactor min_style spin doc page
2022-05-19 09:13:47 -06:00
eb4c1cd14f
update attempt to hide hwloc pci bus warnings
2022-05-19 07:28:57 -04:00
361e303177
fix cut-n-paste error
2022-05-19 04:14:31 -04:00
898eda794c
minor updates
2022-05-19 00:06:11 -04:00
5ac8e5639a
more information about compiling LAMMPS on windows
2022-05-19 00:06:00 -04:00
cb2126f313
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2022-05-18 23:21:52 -04:00
0c73c9307f
Add configurations for Intel Compilers on Windows
2022-05-18 23:20:57 -04:00
c0a8458d89
remove unused class members
2022-05-18 22:06:31 -04:00
b5830aae83
suppress excessive warnings and undesired aborts with Intel LLVM compiler
2022-05-18 21:43:09 -04:00
fa6c81849b
split Command table into two tables
2022-05-18 16:26:58 -06:00
d323b7817d
put back some whitespace
2022-05-18 14:59:15 -04:00
eb3ee96b9c
also apply 2 atom minimum to balance() and packing atom IDs
2022-05-18 14:22:43 -04:00
bfd6efcedb
no need to sort dump if there are less than 2 atoms
2022-05-18 13:48:06 -04:00
c16f40eb7c
don't enable OpenMP together with CUDA for KOKKOS by default
2022-05-18 12:23:38 -04:00
acbeae075a
no need to suppress nvcc warnings about pragmas with Clang as host compiler
2022-05-18 12:17:06 -04:00
4f45ae2ef6
improve support for intel compilers on windows
2022-05-18 09:14:18 -04:00
5559491d7b
add missing overrides
2022-05-18 09:13:52 -04:00
ba0efbef31
include presets for intel compiler names on windows
2022-05-18 09:13:37 -04:00
7646592f05
recognize the new LLVM based intel compiler as intel compiler
2022-05-18 08:54:26 -04:00
02908f0468
modernize MKL FFT interface
2022-05-18 08:42:40 -04:00
6475d4b956
Skip Fortran unittests if no Fortran MPI support is found
2022-05-18 07:16:16 -04:00
d54f97736e
whitespace
2022-05-18 06:32:52 -04:00
1466620750
update googletest to the latest github commit
2022-05-18 06:09:42 -04:00
baa48946e5
add comment to please CodeQL
2022-05-18 00:56:10 -04:00
e7b9d03573
crank up epsilon for tip4p/cut styles some more
2022-05-18 00:28:42 -04:00
d8b37601a8
Merge pull request #3262 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2022-05-18 00:11:05 -04:00
d94bcd043b
enforce using a single thread with Kokkos and SNAP or PACE
2022-05-17 23:42:24 -04:00
15a727a7ff
avoid segfaults with Kokkos threads
2022-05-17 23:41:46 -04:00
e94275391c
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
935c9a02d7
Merge pull request #3267 from athomps/born-rotated
...
Added Python wrapper that handles rotations to and from LAMMPS frame
2022-05-17 19:52:52 -04:00
55e0af930b
Merge pull request #3269 from yury-lysogorskiy/master
...
Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 19:50:49 -04:00
a5171beacd
make lammps-shell test compatible with MULTI-CONFIG CMake builders
2022-05-17 18:26:27 -04:00
72209b0617
Merge pull request #3258 from akohlmey/create-atoms-mesh
...
Create atoms from STL mesh
2022-05-17 18:11:41 -04:00
899764c00c
Merge pull request #3268 from akohlmey/update-kappa-example
...
Update KAPPA example
2022-05-17 17:18:45 -04:00
cebbd471cf
tweak unit test epsilon for portability to MacOS /w ARM
2022-05-17 17:15:42 -04:00
